Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

Jianguo Yu, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.

Original languageEnglish (US)
Article number233203
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number23
DOIs
StatePublished - Jun 19 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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